Structure of PDB 4obq Chain A Binding Site BS02

Receptor Information
>4obq Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLRDPAGIFELVEVVGNGTYGQVYKGRHVKTGQLAAIKVMDVEINMLKK
YSHHRNIATYYGAFIKKSPPGHDDQLWLVMEFCGAGSITDLVKNTKGNTL
KEDWIAYISREILRGLAHLHIHHVIHRDIKGQNVLLTENAEVKLVDFGVN
TFIGTPYWMAPEVIACDENPDATYDYRSDLWSCGITAIEMAEGAPPLCDM
HPMRALFLIPRNPPPRLKSKKWSKKFFSFIEGCLVKNYMQRPSTEQLLKH
PFIRDQPNERQVRIQLKDHIDRTRK
Ligand information
Ligand ID2QT
InChIInChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)
InChIKeyGDCGMGVDMXRLGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N
ACDLabs 12.01O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
CACTVS 3.385Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
FormulaC20 H20 F N5 O
NameN-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
ChEMBLCHEMBL3262592
DrugBank
ZINCZINC000098208241
PDB chain4obq Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4obq Discovery of Selective 4-Amino-pyridopyrimidine Inhibitors of MAP4K4 Using Fragment-Based Lead Identification and Optimization.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		Y36 V39 A52 K54 M105 F107 C108 L160 V170 D171
Binding residue
(residue number reindexed from 1)		Y21 V24 A37 K39 M80 F82 C83 L135 V145 D146
Annotation score1
Binding affinityMOAD: ic50=0.065uM
PDBbind-CN: -logKd/Ki=7.19,IC50=65nM
BindingDB: IC50=58.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D128 K130 Q132 N133 D146 T155
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4obq, PDBe:4obq, PDBj:4obq
PDBsum4obq
PubMed24673130
UniProtO95819|M4K4_HUMAN Mitogen-activated protein kinase kinase kinase kinase 4 (Gene Name=MAP4K4)

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